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Nair, Surabhi Suresh
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article
Theoretical Prediction and Thermal Transport Properties of Novel Monolayer TlPt<sub>2</sub>Se<sub>3</sub>
Abstract
<jats:title>Abstract</jats:title><jats:p>The theoretical prediction, electronic properties, and thermal transport properties of novel monolayer TlPt<jats:sub>2</jats:sub>Se<jats:sub>3</jats:sub> are investigated using the first‐principles calculations and semi‐classical Boltzmann transport theory. The calculated phonon band structure and exfoliation energy confirm that monolayer TlPt<jats:sub>2</jats:sub>Se<jats:sub>3</jats:sub> is a stable material and can be exfoliated from its bulk counterpart. The exfoliation energy of the monolayer turns out to be 37 meV Å<jats:sup>−2</jats:sup>, comparable with the exfoliation energy of monolayer PdSe<jats:sub>2</jats:sub>. The HSE06 indirect bandgap of monolayer (bulk) TlPt<jats:sub>2</jats:sub>Se<jats:sub>3</jats:sub> amounts to 1.18 eV (0.63 eV). The relaxation time is calculated considering three types of scattering mechanisms. The monolayer outperforms the bulk counterpart in the Seebeck coefficient and power factor for both <jats:italic>p</jats:italic>‐type and <jats:italic>n</jats:italic>‐type dopings. Monolayer TlPt<jats:sub>2</jats:sub>Se<jats:sub>3</jats:sub> shows a high <jats:italic>p</jats:italic>‐type Seebeck coefficient of 211 µV K<jats:sup>−1</jats:sup> compared to the <jats:italic>n</jats:italic>‐type Seebeck coefficient of 103 µV K<jats:sup>−1</jats:sup> at maximum considered temperature (600 K) and a carrier concentration (10<jats:sup>20</jats:sup> cm<jats:sup>−3</jats:sup>). The calculated lattice thermal conductivity of monolayer TlPt<jats:sub>2</jats:sub>Se<jats:sub>3</jats:sub> is 1.92 W m<jats:sup>−1</jats:sup> K<jats:sup>−1</jats:sup> at 600 K which is lower than the monolayer PtSe<jats:sub>2</jats:sub> and MoSe<jats:sub>2</jats:sub>. The <jats:italic>p</jats:italic>‐type figure of merit of 0.64 (at 600 K) affirms that the monolayer TlPt<jats:sub>2</jats:sub>Se<jats:sub>3</jats:sub> is an excellent thermoelectric material.</jats:p>